2-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}acetamide

• ChemBase ID: 372344
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCC(=O)N)c2
• Canonical SMILES: NC(=O)CNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c20-17(23)12-21-19(24)14-9-10-16-15(11-14)22-18(25-16)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H2,20,23)(H,21,24)
• InChIKey: STURYWYSRYZYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}acetamide
• IUPAC Traditional name: 2-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.911763
• LogD (pH = 7.4): 1.9117643
• Log P: 1.9117644
• Molar Refractivity: 92.9696 cm^3
• Polarizability: 36.513958 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.52
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 7